2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol

C19H28F2O3 — CID 54271131

IUPAC2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol
SMILESCCCCCCCCCC1COC(c2ccc(O)c(F)c2F)OC1
InChIInChI=1S/C19H28F2O3/c1-2-3-4-5-6-7-8-9-14-12-23-19(24-13-14)15-10-11-16(22)18(21)17(15)20/h10-11,14,19,22H,2-9,12-13H2,1H3
InChIKeyRKEZXGPRGQNISH-UHFFFAOYSA-N
MW342.43 g/mol
LogP5.47
Rot. Bonds9

About 2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol

2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol (PubChem CID 54271131) has the molecular formula C19H28F2O3 and a molecular weight of 342.43 g/mol. Its IUPAC name is 2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol.

Molecular Properties

Compound Name2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol
PubChem CID54271131
Molecular FormulaC19H28F2O3
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol
SMILESCCCCCCCCCC1COC(c2ccc(O)c(F)c2F)OC1
InChIInChI=1S/C19H28F2O3/c1-2-3-4-5-6-7-8-9-14-12-23-19(24-13-14)15-10-11-16(22)18(21)17(15)20/h10-11,14,19,22H,2-9,12-13H2,1H3
InChIKeyRKEZXGPRGQNISH-UHFFFAOYSA-N
XLogP5.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.43
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
CID 118593455
5-pentyl-2-(2,3,5-trifluoro-4-methylphenyl)-1,3-dioxane
CID 54073720
5-[2-(4-butylcyclohexyl)ethyl]-2-(2-fluoro-3-methylphenyl)-1,3-dioxane
CID 139627980
2,3-difluoro-4-[4-[3-fluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]phenyl]phenol
CID 70866790
2-[4-[4-(2,3-difluoro-4-heptylphenyl)phenyl]-2,3-difluorophenyl]-5-propyl-1,3-dioxane
CID 67735215
2-(2,3-difluoro-4-hexylphenyl)-5-[4-(4-pentylcyclohexyl)phenyl]-1,3-dioxane
CID 141058479
2-(2,3-difluoro-4-heptylphenyl)-5-[4-(4-hexylcyclohexyl)phenyl]-1,3-dioxane
CID 141058450
5-hexyl-2-[2-[2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]ethyl]-1,3-dioxane
CID 22910620
2-(4-fluorophenyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910587
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2-[4-[4-(2,3-difluoro-4-octylphenyl)phenyl]-2-fluorophenyl]-5-pentyl-1,3-dioxane
CID 67734831
2-[2-(difluoromethoxy)phenyl]-5-hexyl-1,3-dioxane
CID 19436106

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol?
The IUPAC name of 2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol (CID 54271131) is 2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol.
What is the SMILES notation for 2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol?
The canonical SMILES for 2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol is CCCCCCCCCC1COC(c2ccc(O)c(F)c2F)OC1.
What is the InChIKey of 2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol?
The InChIKey is RKEZXGPRGQNISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2O3/c1-2-3-4-5-6-7-8-9-14-12-23-19(24-13-14)15-10-11-16(22)18(21)17(15)20/h10-11,14,19,22H,2-9,12-13H2,1H3.
What are the key properties of 2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol?
2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol has a molecular weight of 342.43 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(5-nonyl-1,3-dioxan-2-yl)phenol is sourced from PubChem (CID 54271131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).